Title:	Large-scale bio and materials modeling across spatial and temporal scales
DNr:	SNIC 2014/8-9
Project Type:	SNIC Large Compute
Principal Investigator:	Aatto Laaksonen <aatto@mmk.su.se>
Affiliation:	Stockholms universitet
Duration:	2014-07-01 – 2015-07-01
Classification:	10407 10601 10403
Homepage:	http://www.mmk.su.se/~aatto/group/
Keywords:

Abstract

In this project we develop new multi-scale models and methods for in silico studies of hard, porous, soft and biological materials. Using the methods we design a solid oxide (yttrium-stabilized-zirconia) membrane reaction, study highly-selective zeolite adsorbents for carbon caprure and separation, investigate the mechanisms how ionic liquids as additives in lubricants reduce the friction, study charged dendrimers as vehicles to transport drugs through membranes, as well as how peptide-modified hydrogels release drugs upon pH change, modeling of large DNA-protein assemblies and enzymatic fuel cells, as well as design of multiple effect multiple target anesthetics and studies of the mu-opioid and NR2B receptor dynamics, plus a half a dozen other projects. The common point in all projects is the length of the scales but the challenges are different. All projects require extensive computing resources.